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Pm2DyNpSc4

Alexandria ALEX

Alex-ID: agm012422158 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pm2DyNpSc4
Alex-ID
agm012422158
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
221.69
ų
Cell a
5.4167
Å
Cell b
5.4167
Å
Cell c
7.5556
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2DyNpSc4
Pm
2.00 · 25.0%
Dy
1.00 · 12.5%
Np
1.00 · 12.5%
Sc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2190
eV/atom
Formation energy
0.2178
eV/atom
Corrected total energy
-50.6297
eV
Raw total energy
-50.6297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5852
Total magnetisation
5.1805
μB

Additional Information

Prototype ID

ABC2D4_54_spg6

Decomposition

Pm3Dy5 Pm Np Sc

Computed at

2024-06-24 11:17:24.740867

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012422158).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm012422158
data_agm012422158
_cell_length_a     5.41669
_cell_length_b     5.41669
_cell_length_c     7.55561
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.68559
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.73541 1.00000
  Sc2 Sc 0.00000 0.50000 0.26459 1.00000
  Sc3 Sc 0.50000 0.00000 0.26459 1.00000
  Sc4 Sc 0.50000 0.00000 0.73541 1.00000
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